Vibrational Frequencies calculated at PBEPBE/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3439 |
3400 |
0.61 |
|
|
|
| 2 |
A |
3054 |
3019 |
1.75 |
|
|
|
| 3 |
A |
3002 |
2968 |
3.24 |
|
|
|
| 4 |
A |
2914 |
2881 |
149.76 |
|
|
|
| 5 |
A |
1495 |
1478 |
1.83 |
|
|
|
| 6 |
A |
1469 |
1452 |
0.88 |
|
|
|
| 7 |
A |
1440 |
1424 |
0.04 |
|
|
|
| 8 |
A |
1397 |
1381 |
0.00 |
|
|
|
| 9 |
A |
1215 |
1201 |
8.61 |
|
|
|
| 10 |
A |
1099 |
1087 |
0.25 |
|
|
|
| 11 |
A |
1093 |
1080 |
2.38 |
|
|
|
| 12 |
A |
912 |
902 |
15.22 |
|
|
|
| 13 |
A |
689 |
682 |
158.21 |
|
|
|
| 14 |
A |
334 |
330 |
10.43 |
|
|
|
| 15 |
A |
290 |
287 |
0.55 |
|
|
|
| 16 |
A |
182 |
180 |
0.15 |
|
|
|
| 17 |
B |
3456 |
3417 |
2.05 |
|
|
|
| 18 |
B |
3053 |
3019 |
47.25 |
|
|
|
| 19 |
B |
3004 |
2969 |
63.93 |
|
|
|
| 20 |
B |
2900 |
2867 |
13.13 |
|
|
|
| 21 |
B |
1472 |
1455 |
15.03 |
|
|
|
| 22 |
B |
1432 |
1416 |
18.50 |
|
|
|
| 23 |
B |
1407 |
1391 |
0.64 |
|
|
|
| 24 |
B |
1381 |
1366 |
0.58 |
|
|
|
| 25 |
B |
1130 |
1118 |
5.53 |
|
|
|
| 26 |
B |
1094 |
1081 |
12.01 |
|
|
|
| 27 |
B |
987 |
976 |
0.36 |
|
|
|
| 28 |
B |
717 |
709 |
40.18 |
|
|
|
| 29 |
B |
492 |
486 |
2.39 |
|
|
|
| 30 |
B |
216 |
213 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23382.3 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 23115.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.316 |
|
|
|
| 2 |
N |
-0.316 |
|
|
|
| 3 |
C |
-0.463 |
|
|
|
| 4 |
C |
-0.463 |
|
|
|
| 5 |
H |
0.301 |
|
|
|
| 6 |
H |
0.301 |
|
|
|
| 7 |
H |
0.168 |
|
|
|
| 8 |
H |
0.146 |
|
|
|
| 9 |
H |
0.164 |
|
|
|
| 10 |
H |
0.168 |
|
|
|
| 11 |
H |
0.146 |
|
|
|
| 12 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.609 |
1.609 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.529 |
-1.811 |
0.000 |
| y |
-1.811 |
-26.491 |
0.000 |
| z |
0.000 |
0.000 |
-30.753 |
|
| Traceless |
| | x | y | z |
| x |
4.093 |
-1.811 |
0.000 |
| y |
-1.811 |
1.150 |
0.000 |
| z |
0.000 |
0.000 |
-5.243 |
|
| Polar |
| 3z2-r2 | -10.486 |
| x2-y2 | 1.962 |
| xy | -1.811 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.977 |
-0.134 |
0.000 |
| y |
-0.134 |
7.901 |
0.000 |
| z |
0.000 |
0.000 |
6.728 |
<r2> (average value of r
2) Å
2
| <r2> |
93.471 |
| (<r2>)1/2 |
9.668 |